ChemSpider 2D Image | [4-(4-Fluorophenyl)-1-piperazinyl]{1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methanone | C23H28FN3O3S

[4-(4-Fluorophenyl)-1-piperazinyl]{1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methanone

  • Molecular FormulaC23H28FN3O3S
  • Average mass445.550 Da
  • Monoisotopic mass445.183533 Da
  • ChemSpider ID2194374

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[4-(4-Fluorophenyl)-1-piperazinyl]{1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methanone [ACD/IUPAC Name]
[4-(4-Fluorophényl)-1-pipérazinyl]{1-[(4-méthylphényl)sulfonyl]-4-pipéridinyl}méthanone [French] [ACD/IUPAC Name]
[4-(4-Fluorphenyl)-1-piperazinyl]{1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}methanon [German] [ACD/IUPAC Name]
Methanone, [4-(4-fluorophenyl)-1-piperazinyl][1-[(4-methylphenyl)sulfonyl]-4-piperidinyl]- [ACD/Index Name]
[4-(4-fluorophenyl)piperazin-1-yl]-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
[4-(4-Fluoro-phenyl)-piperazin-1-yl]-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-methanone
[4-(4-fluorophenyl)piperazin-1-yl]{1-[(4-methylphenyl)sulfonyl]piperidin-4-yl}methanone
1-(4-fluorophenyl)-4-({1-[(4-methylphenyl)sulfonyl]-4-piperidinyl}carbonyl)piperazine
1-(4-FLUOROPHENYL)-4-[1-(4-METHYLBENZENESULFONYL)PIPERIDINE-4-CARBONYL]PIPERAZINE
433688-83-6 [RN]

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0048798 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 641.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 342.0±34.3 °C
    Index of Refraction: 1.605
    Molar Refractivity: 119.0±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.26
    ACD/LogD (pH 5.5): 3.41
    ACD/BCF (pH 5.5): 230.80
    ACD/KOC (pH 5.5): 1708.52
    ACD/LogD (pH 7.4): 3.41
    ACD/BCF (pH 7.4): 231.90
    ACD/KOC (pH 7.4): 1716.65
    Polar Surface Area: 69 Å2
    Polarizability: 47.2±0.5 10-24cm3
    Surface Tension: 51.8±3.0 dyne/cm
    Molar Volume: 345.3±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  573.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  246.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-012  (Modified Grain method)
    Subcooled liquid VP: 3.65E-010 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.69
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.731 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.961E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -13.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2150
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4238  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0673  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2767
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8625
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.87E-008 Pa (3.65E-010 mm Hg)
  Log Koa (Koawin est  ): 16.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  61.6 
       Octanol/air (Koa) model:  1.34E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.0103 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.995 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.911E+005
      Log Koc:  5.281 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.981 (BCF = 95.72)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.154E+011  hours   (3.814E+010 days)
    Half-Life from Model Lake : 9.987E+012  hours   (4.161E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       9.82e-006       1.99         1000       
   Water     4.86            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  0.5             3.89e+004    0          
     Persistence Time: 7.55e+003 hr

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